tert-butyl N-[(2S)-1-[[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C33H38F2N4O8S — CID 131749995

IUPACtert-butyl N-[(2S)-1-[[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H]1CN(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC(F)F)ccc3ccccc23)C1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H38F2N4O8S/c1-20(37(5)32(43)47-33(2,3)4)29(41)36-24-18-38(28(40)19-48(6,44)45)25-13-9-10-14-26(25)39(30(24)42)17-23-22-12-8-7-11-21(22)15-16-27(23)46-31(34)35/h7-16,20,24,31H,17-19H2,1-6H3,(H,36,41)/t20-,24-/m0/s1
InChIKeyKJKDHSFAXIQVDT-RDPSFJRHSA-N
MW688.75 g/mol
LogP4.11
Rot. Bonds9

About tert-butyl N-[(2S)-1-[[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 131749995) has the molecular formula C33H38F2N4O8S and a molecular weight of 688.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID131749995
Molecular FormulaC33H38F2N4O8S
Molecular Weight688.75 g/mol
Exact Mass688.24
IUPAC Nametert-butyl N-[(2S)-1-[[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H]1CN(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC(F)F)ccc3ccccc23)C1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H38F2N4O8S/c1-20(37(5)32(43)47-33(2,3)4)29(41)36-24-18-38(28(40)19-48(6,44)45)25-13-9-10-14-26(25)39(30(24)42)17-23-22-12-8-7-11-21(22)15-16-27(23)46-31(34)35/h7-16,20,24,31H,17-19H2,1-6H3,(H,36,41)/t20-,24-/m0/s1
InChIKeyKJKDHSFAXIQVDT-RDPSFJRHSA-N
XLogP4.11
TPSA142.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.75
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 131749995) is tert-butyl N-[(2S)-1-[[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H]1CN(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC(F)F)ccc3ccccc23)C1=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is KJKDHSFAXIQVDT-RDPSFJRHSA-N. The full InChI is InChI=1S/C33H38F2N4O8S/c1-20(37(5)32(43)47-33(2,3)4)29(41)36-24-18-38(28(40)19-48(6,44)45)25-13-9-10-14-26(25)39(30(24)42)17-23-22-12-8-7-11-21(22)15-16-27(23)46-31(34)35/h7-16,20,24,31H,17-19H2,1-6H3,(H,36,41)/t20-,24-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 688.75 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 131749995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).